My wiki | Site / 22mwCPU

Amber22 CPU Run on mwgpu Template (Energy Minimization or cpptraj)

#!/bin/bash
#SBATCH --job-name="22mwCPU"
#SBATCH --output=out_22mwCPU
#SBATCH --error=err_22mwCPU
#SBATCH -N 1
#SBATCH --partition=mwgpu
#SBATCH -B 1:1:1
#SBATCH --cpus-per-gpu=1

# env
export PATH=/share/apps/CENTOS7/gcc/6.5.0/bin:$PATH
export LD_LIBRARY_PATH=/share/apps/CENTOS7/gcc/6.5.0/lib64:$LD_LIBRARY_PATH

### AMBER22 ###
source /share/apps/CENTOS7/amber/amber22/amber.sh

### JOB-SPECIFIC COMMANDS ###

# Energy Minimization #
#sander.MPI -O -i /home66/kscopino/BIN/N2_SCRIPTS/emin1.in -p /home66/kscopino/MODIFICATIONS/CGU_ALL/TLEAP/5JUP_N2_CGU_ALL_wat.prmtop -c /home66/kscopino/MODIFICATIONS/CGU_ALL/TLEAP/5JUP_N2_CGU_ALL_wat.rst -r 5JUP_N2_CGU_ALL_emin1.rst -ref /home66/kscopino/MODIFICATIONS/CGU_ALL/TLEAP/5JUP_N2_CGU_ALL_wat.rst -o 5JUP_N2_CGU_ALL_emin1.out

# OR #

# cpptraj #
#cpptraj -i cpptraj_test.in

Path to Above Script

/home66/kscopino/AMBER22/BIN/SLURM_EXAMPLES/22mwCPU.sh